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Title: Essential Role of Spinel ZnFe 2O 4 Surfaces during Lithiation

Abstract

Spinel zinc ferrite (ZnFe 2O 4) is a well-known anode material in lithium ion batteries (LIBs) due to its large theoretical capacity. However, the high potentials observed at the initial stage of lithiation observed cannot be captured using a model of Li + intercalation into the stoichiometric ZnFe 2O 4 bulk. Here, using density functional theory (DFT) we report for the first time that theZnFe 2O 4 surfaces are responsible for the measured initial potentials. Among the three identified stable surfaces, ZnFeO 2-terminated ZnFe 2O 4(1 1 0), O-terminated ZnFe 2O 4(1 1 1) and Zn-terminated ZnFe 2O 4(1 1 1), both (1 1 1) surfaces display higher lithiation potentials than the (1 1 0) surface, and the estimated potentials based on Zn-terminated (1 1 1) fit well with the experimental observations, while using the models based on ZnFe 2O 4(1 1 0) and previously ZnFe 2O 4 bulk, the estimated potentials are much lower. In terms of Li + diffusion, the Zn-terminated ZnFe 2O 4(1 1 1) surface is the most active, where the energetically favorable saturation of Li + on the surface is able to facilitate the process. Our results provide a new strategy for the design ofmore » LIB materials, via controlling the particle shape and the associated surface characteristics thus enhancing the discharging performance.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]
  1. Stony Brook Univ., NY (United States)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States); Stony Brook Univ., NY (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Mesoscale Transport Properties (m2mt); Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1483560
Report Number(s):
BNL-209500-2018-JAAM
Journal ID: ISSN 1944-8244
Grant/Contract Number:  
SC0012704
Resource Type:
Accepted Manuscript
Journal Name:
ACS Applied Materials and Interfaces
Additional Journal Information:
Journal Volume: 10; Journal Issue: 41; Journal ID: ISSN 1944-8244
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; ZnFe2O4; DFT; surface stability; Li absorption; Li diffusion; Li-ion batteries

Citation Formats

Guo, Haoyue, Marschilok, Amy C., Takeuchi, Kenneth J., Takeuchi, Esther S., and Liu, Ping. Essential Role of Spinel ZnFe2O4 Surfaces during Lithiation. United States: N. p., 2018. Web. doi:10.1021/acsami.8b12869.
Guo, Haoyue, Marschilok, Amy C., Takeuchi, Kenneth J., Takeuchi, Esther S., & Liu, Ping. Essential Role of Spinel ZnFe2O4 Surfaces during Lithiation. United States. doi:10.1021/acsami.8b12869.
Guo, Haoyue, Marschilok, Amy C., Takeuchi, Kenneth J., Takeuchi, Esther S., and Liu, Ping. Wed . "Essential Role of Spinel ZnFe2O4 Surfaces during Lithiation". United States. doi:10.1021/acsami.8b12869. https://www.osti.gov/servlets/purl/1483560.
@article{osti_1483560,
title = {Essential Role of Spinel ZnFe2O4 Surfaces during Lithiation},
author = {Guo, Haoyue and Marschilok, Amy C. and Takeuchi, Kenneth J. and Takeuchi, Esther S. and Liu, Ping},
abstractNote = {Spinel zinc ferrite (ZnFe2O4) is a well-known anode material in lithium ion batteries (LIBs) due to its large theoretical capacity. However, the high potentials observed at the initial stage of lithiation observed cannot be captured using a model of Li+ intercalation into the stoichiometric ZnFe2O4 bulk. Here, using density functional theory (DFT) we report for the first time that theZnFe2O4 surfaces are responsible for the measured initial potentials. Among the three identified stable surfaces, ZnFeO2-terminated ZnFe2O4(1 1 0), O-terminated ZnFe2O4(1 1 1) and Zn-terminated ZnFe2O4(1 1 1), both (1 1 1) surfaces display higher lithiation potentials than the (1 1 0) surface, and the estimated potentials based on Zn-terminated (1 1 1) fit well with the experimental observations, while using the models based on ZnFe2O4(1 1 0) and previously ZnFe2O4 bulk, the estimated potentials are much lower. In terms of Li+ diffusion, the Zn-terminated ZnFe2O4(1 1 1) surface is the most active, where the energetically favorable saturation of Li+ on the surface is able to facilitate the process. Our results provide a new strategy for the design of LIB materials, via controlling the particle shape and the associated surface characteristics thus enhancing the discharging performance.},
doi = {10.1021/acsami.8b12869},
journal = {ACS Applied Materials and Interfaces},
number = 41,
volume = 10,
place = {United States},
year = {2018},
month = {9}
}

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